MMsINC Database Search


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MMsINC code: MMs00360045

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H15N3O2/c20-18(17-7-4-12-21-13-17)22-24-19(23)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-13H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.999 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.09647	SlogP: 3.2259	Reactive groups: 0

Topological Properties
Globularity: 2.96745e-07	Sterimol/B1: 2.10075	Sterimol/B2: 2.10382	Sterimol/B3: 3.54109
Sterimol/B4: 5.00769	Sterimol/L: 20.4086

Surface and Volume Properties
Accessible surface: 578.951	Positive charged surface: 318.296	Negative charged surface: 249.584	Volume: 305
Hydrophobic surface: 463.699	Hydrophilic surface: 115.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.